Gaussian 09 GINC-KIMIK2070 CBGUSER 000188031 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 459.9862999999998 0 1 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26466.inp" -scrdir="/scratch/" chk=000188031.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 79 79 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 20 20 20 21 21 22 22 22 25 25 25 12 13 10 13 10 14 15 24 19 25 23 24 10 11 12 26 27 14 15 13 28 29 18 16 17 19 20 21 19 30 22 31 32 23 24 23 33 34 35 36 37 1.967 2.0005 1.4259 1.4249 1.4817 1.3666 1.3323 1.5159 1.3622 1.4563 1.2012 1.1872 1.5677 1.4961 1.542 1.1124 1.0979 1.4154 1.3952 1.5337 1.1161 1.1088 1.3966 1.4413 1.4174 1.4314 1.5024 1.3857 1.3961 1.0843 1.5368 1.1099 1.1096 1.4832 1.4204 1.5352 1.1047 1.1048 1.0982 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 10 15 19 10 10 10 11 11 12 3 3 3 4 4 9 9 9 14 1 1 1 9 9 13 2 2 2 3 3 12 4 4 11 5 5 11 15 15 17 16 16 20 14 14 19 6 6 16 17 17 17 22 22 31 17 17 23 20 20 20 23 23 33 7 7 21 5 5 8 6 6 6 35 35 36 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 24 25 11 12 26 12 26 26 4 9 27 9 27 27 14 15 15 9 13 28 13 28 28 3 12 29 12 29 29 11 18 18 11 16 16 17 19 19 20 21 21 19 30 30 16 18 18 22 31 32 31 32 32 23 24 24 23 33 34 33 34 34 21 22 22 8 21 21 35 36 37 36 37 37 110.6222 108.2885 123.4189 118.5087 101.9427 103.6289 113.5463 112.2571 111.7184 112.9938 106.2125 107.5076 107.1392 107.152 105.2571 122.5492 109.8332 131.3862 118.7571 111.1897 108.8106 105.9391 104.1671 111.841 114.9623 110.9464 109.2054 106.3996 106.2404 105.304 118.6613 112.6479 123.1989 124.1236 118.2139 121.9638 119.8207 116.3912 118.0764 125.53 126.2829 122.0072 111.7098 116.2516 120.0488 123.6927 112.9406 124.1008 122.9585 104.9584 111.0269 111.1022 112.504 112.5278 104.8758 110.4236 123.9611 125.615 106.3448 112.4331 112.4206 109.9888 109.9658 105.7245 128.7303 124.7065 106.5631 108.185 112.2522 139.5626 101.5861 110.0847 110.0794 111.26 111.228 112.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 10 10 10 14 14 14 10 10 24 24 15 15 25 25 19 19 19 11 11 11 12 12 12 26 26 26 10 10 12 12 26 26 10 10 10 11 11 11 26 26 26 9 9 15 15 9 9 14 14 1 1 1 9 9 9 28 28 28 4 4 11 11 5 5 11 11 15 15 19 19 15 15 17 17 16 16 16 21 21 21 16 16 20 20 14 14 30 30 17 17 17 31 31 31 32 32 32 17 17 24 24 17 17 23 23 20 20 33 33 34 34 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 10 10 10 13 13 13 10 10 10 14 14 15 15 24 24 19 19 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 23 23 4 9 27 2 12 29 3 9 27 11 18 11 16 8 21 16 18 35 36 37 3 4 27 3 4 27 3 4 27 14 15 14 15 14 15 1 13 28 1 13 28 1 13 28 4 18 4 18 5 16 5 16 2 3 29 2 3 29 2 3 29 19 30 19 30 17 19 17 19 20 21 20 21 6 18 6 18 22 31 32 22 31 32 23 24 23 24 6 16 6 16 23 33 34 23 33 34 23 33 34 7 22 7 22 5 8 5 8 7 21 7 21 7 21 101.2922 -13.1489 -146.5937 -92.3509 26.2285 152.9296 -111.0496 3.6343 135.5334 -3.7397 178.1672 -179.6804 0.7813 179.9693 -0.1803 179.2886 -0.8351 -179.5671 62.4587 -61.6319 111.6216 -2.1909 -123.7724 -5.0992 -118.9117 119.5068 -128.0633 118.1242 -3.4573 0.0946 -178.0773 110.386 -67.7858 -121.4914 60.3367 -97.3749 19.6597 144.4164 153.3989 -89.5665 35.1902 25.953 142.9876 -92.2557 2.2904 -179.6372 -179.2741 -1.2016 -0.3183 179.2303 -178.3566 1.192 -149.8021 90.4776 -27.7204 91.5245 -28.1958 -146.3937 -31.2099 -150.9302 90.8718 178.6533 -2.2697 0.7794 179.8563 -0.7854 178.6886 179.6835 -0.8425 -179.7369 0.2181 0.8334 -179.2116 -179.6768 0.4453 -0.2558 179.8663 179.8445 -58.3433 57.9619 -0.1145 121.6977 -121.997 -179.8109 0.3755 0.15 -179.6635 179.7387 -0.3971 0.699 -179.4367 0.0358 -120.3935 120.4294 -120.8074 118.7633 -0.4138 120.984 0.5548 -118.6223 179.8382 -0.1204 -0.352 179.6894 -0.3968 179.384 179.8181 -0.4011 -179.9144 0.0463 -57.9194 122.0413 58.1189 -121.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75997 LenC2= 13109 LenP2D= 41904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 1.67D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00452 0.00922 0.00948 0.01045 0.01197 0.01439 0.01451 0.01594 0.01707 0.01768 0.01851 0.01920 0.01989 0.02056 0.02082 0.02135 0.02189 0.02554 0.02899 0.03207 0.03651 0.03976 0.04533 0.04768 0.04825 0.04865 0.05356 0.05486 0.05689 0.06529 0.06991 0.07787 0.08164 0.08584 0.08628 0.08645 0.08972 0.09963 0.10449 0.10620 0.10706 0.11031 0.11045 0.12358 0.14229 0.15930 0.15980 0.16003 0.16121 0.16148 0.16958 0.19234 0.21377 0.22602 0.22828 0.23693 0.23918 0.24285 0.24830 0.24967 0.24999 0.25002 0.25042 0.25216 0.26290 0.27284 0.27602 0.28315 0.28407 0.28772 0.30176 0.31281 0.32011 0.32281 0.32461 0.32606 0.32630 0.32745 0.33166 0.33187 0.33860 0.33931 0.33949 0.34155 0.34286 0.34625 0.35564 0.37009 0.37428 0.38384 0.38990 0.39271 0.41043 0.41968 0.44009 0.44446 0.45725 0.46538 0.47203 0.50530 0.53905 0.57154 0.93258 1.08907 RFO step: Lambda=-5.09212380D-07. 1 2 0.00088910 0.00000054 0.00000051 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.86968 3.95678 2.77673 2.69818 2.81274 2.65028 2.61871 2.83964 2.63208 2.78079 2.37286 2.33117 2.96470 2.86416 2.92895 2.08051 2.07299 2.65257 2.64509 2.89871 2.07030 2.06898 2.65480 2.72157 2.72148 2.73183 2.87675 2.64573 2.66817 2.06052 2.92395 2.08668 2.08666 2.81578 2.74320 2.91717 2.08715 2.08714 2.07694 2.08955 2.08921 1.92277 1.87474 2.13965 2.06298 1.77761 1.81412 1.97139 2.00054 1.96033 1.93049 1.93209 1.86649 1.85630 1.87499 1.85978 2.07345 1.91959 2.29187 2.07170 1.91458 1.87713 1.82206 1.82099 2.00404 2.02178 1.96307 1.89550 1.77835 1.86767 1.91054 2.05044 1.96587 2.15320 2.16396 2.03831 2.13591 2.10891 2.03485 2.05363 2.19470 2.22853 2.12012 1.93453 2.04024 2.09697 2.14591 2.01657 2.13871 2.12790 1.83669 1.92172 1.92295 1.97279 1.97318 1.83787 1.93584 2.16673 2.18060 1.85565 1.96942 1.96952 1.90245 1.90194 1.86370 2.23236 2.18876 1.86206 2.01418 1.96907 2.29993 1.83081 1.93533 1.93477 1.91891 1.91959 1.92260 1.87005 -0.16734 -2.39960 -1.66211 0.41803 2.65751 -1.88858 0.14355 2.38324 -0.09348 3.06651 3.13764 0.00672 -3.13781 -0.00005 3.13018 -0.01040 -3.13866 1.07382 -1.06746 1.93908 -0.13573 -2.24572 -0.14462 -2.21943 1.95376 -2.23784 1.97053 -0.13946 0.08375 -3.06546 2.03028 -1.11893 -2.03022 1.10376 -1.62974 0.37680 2.60853 2.72881 -1.54783 0.68390 0.49098 2.49753 -1.55393 0.00183 3.12490 -3.13324 -0.01018 0.02605 -3.12604 -3.12370 0.00740 -2.62177 1.53814 -0.61734 1.62867 -0.49460 -2.65009 -0.59214 -2.71541 1.41229 3.12775 -0.02572 0.00664 3.13635 -0.00797 3.12877 -3.13847 -0.00173 -3.14116 0.00273 0.00572 -3.13357 3.14079 -0.00181 -0.00615 3.13444 -3.14141 -1.01022 1.00943 -0.00192 2.12927 -2.13426 3.14111 0.00400 0.00146 -3.13565 3.14004 -0.00048 0.01069 -3.12983 0.00160 -2.08296 2.08561 -2.09618 2.10244 -0.01218 2.10112 0.01655 -2.09806 3.14089 -0.00037 -0.00523 3.13669 -0.00525 3.13171 3.14145 -0.00478 3.14109 -0.00082 -1.01436 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-0.00012 -0.00012 0.00002 0.00002 -0.00001 0.00000 0.00006 0.00015 0.00003 0.00002 -0.00006 -0.00010 -0.00002 -0.00007 0.00018 -0.00004 -0.00010 0.00005 -0.00006 -0.00001 -0.00002 -0.00016 -0.00005 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00012 -0.00015 -0.00036 -0.00072 0.00010 0.00014 -0.00020 0.00004 0.00006 -0.00012 0.00022 0.00017 -0.00031 0.00014 0.00006 -0.00025 -0.00007 0.00000 0.00007 -0.00012 -0.00009 -0.00018 0.00013 0.00022 0.00002 0.00014 0.00004 -0.00032 0.00026 -0.00008 -0.00005 0.00008 -0.00011 0.00003 -0.00007 0.00021 -0.00013 0.00003 0.00001 -0.00004 0.00010 -0.00005 -0.00005 -0.00015 0.00021 -0.00006 0.00013 -0.00029 0.00017 -0.00002 -0.00011 -0.00014 0.00008 0.00005 0.00012 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00009 -0.00010 0.00017 -0.00008 -0.00001 0.00009 -0.00013 0.00016 -0.00003 -0.00010 -0.00001 0.00001 0.00010 0.00010 -0.00009 0.00028 -0.00010 0.00029 -0.00091 -0.00061 -0.00055 -0.00101 -0.00061 -0.00079 0.00051 0.00029 -0.00017 -0.00004 -0.00089 0.00046 -0.00009 -0.00009 -0.00001 -0.00007 0.00005 0.00088 0.00046 0.00044 0.00074 0.00033 0.00030 0.00091 0.00050 0.00047 -0.00020 -0.00022 0.00004 0.00002 -0.00004 -0.00006 -0.00098 -0.00108 -0.00080 -0.00120 -0.00129 -0.00102 -0.00121 -0.00130 -0.00103 -0.00018 0.00004 -0.00017 0.00005 0.00011 -0.00002 0.00009 -0.00004 0.00126 0.00091 0.00085 0.00138 0.00103 0.00097 0.00098 0.00063 0.00057 0.00017 0.00025 -0.00007 0.00001 -0.00027 -0.00009 -0.00013 0.00005 0.00020 0.00012 0.00000 -0.00007 -0.00006 -0.00007 0.00013 0.00013 -0.00021 -0.00019 -0.00018 -0.00015 -0.00012 -0.00012 0.00032 0.00034 0.00026 0.00028 0.00007 0.00008 -0.00001 0.00000 -0.00002 0.00011 -0.00014 0.00008 0.00021 -0.00004 -0.00017 -0.00005 -0.00029 -0.00016 -0.00026 -0.00019 -0.00028 -0.00061 0.00103 -0.00058 0.00105 0.00007 0.00016 0.00002 0.00011 0.00011 0.00020 3.86964 3.95666 2.77693 2.69825 2.81263 2.65058 2.61884 2.83988 2.63211 2.78064 2.37324 2.33128 2.96458 2.86403 2.92897 2.08053 2.07298 2.65258 2.64516 2.89886 2.07033 2.06900 2.65474 2.72148 2.72146 2.73177 2.87693 2.64569 2.66807 2.06057 2.92389 2.08668 2.08664 2.81562 2.74315 2.91711 2.08712 2.08711 2.07694 2.08957 2.08922 1.92265 1.87460 2.13929 2.06226 1.77771 1.81425 1.97118 2.00058 1.96039 1.93037 1.93231 1.86666 1.85599 1.87513 1.85984 2.07320 1.91952 2.29187 2.07177 1.91445 1.87704 1.82188 1.82112 2.00426 2.02180 1.96321 1.89554 1.77803 1.86792 1.91046 2.05039 1.96594 2.15310 2.16399 2.03824 2.13612 2.10878 2.03487 2.05364 2.19466 2.22863 2.12007 1.93448 2.04009 2.09718 2.14585 2.01670 2.13842 2.12807 1.83667 1.92161 1.92281 1.97287 1.97323 1.83800 1.93584 2.16674 2.18059 1.85563 1.96943 1.96955 1.90235 1.90184 1.86387 2.23228 2.18875 1.86215 2.01406 1.96923 2.29989 1.83071 1.93532 1.93477 1.91901 1.91969 1.92251 1.87033 -0.16743 -2.39931 -1.66302 0.41742 2.65696 -1.88960 0.14293 2.38244 -0.09297 3.06680 3.13747 0.00668 -3.13871 0.00041 3.13009 -0.01049 -3.13868 1.07376 -1.06741 1.93996 -0.13527 -2.24528 -0.14388 -2.21910 1.95407 -2.23693 1.97103 -0.13899 0.08356 -3.06567 2.03032 -1.11891 -2.03026 1.10370 -1.63072 0.37573 2.60773 2.72761 -1.54913 0.68288 0.48978 2.49622 -1.55496 0.00165 3.12493 -3.13341 -0.01012 0.02616 -3.12606 -3.12361 0.00735 -2.62052 1.53905 -0.61649 1.63004 -0.49357 -2.64912 -0.59117 -2.71478 1.41286 3.12793 -0.02547 0.00656 3.13636 -0.00824 3.12868 -3.13860 -0.00168 -3.14096 0.00285 0.00573 -3.13364 3.14072 -0.00188 -0.00602 3.13457 3.14156 -1.01041 1.00925 -0.00206 2.12915 -2.13437 3.14143 0.00434 0.00172 -3.13537 3.14012 -0.00040 0.01068 -3.12983 0.00159 -2.08285 2.08547 -2.09610 2.10265 -0.01221 2.10094 0.01650 -2.09836 3.14073 -0.00063 -0.00541 3.13641 -0.00586 3.13273 3.14087 -0.00373 3.14116 -0.00066 -1.01434 2.12703 1.01362 -2.12820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000036 0.007239 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.925453e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 20 20 20 21 21 22 22 22 25 25 25 12 13 10 13 10 14 15 24 19 25 23 24 10 11 12 26 27 14 15 13 28 29 18 16 17 19 20 21 19 30 22 31 32 23 24 23 33 34 35 36 37 2.0477 2.0938 1.4694 1.4278 1.4884 1.4025 1.3858 1.5027 1.3928 1.4715 1.2557 1.2336 1.5689 1.5156 1.5499 1.101 1.097 1.4037 1.3997 1.5339 1.0956 1.0949 1.4049 1.4402 1.4401 1.4456 1.5223 1.4001 1.4119 1.0904 1.5473 1.1042 1.1042 1.49 1.4516 1.5437 1.1045 1.1045 1.0991 1.1057 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 10 15 19 10 10 10 11 11 12 3 3 3 4 4 9 9 9 14 1 1 1 9 9 13 2 2 2 3 3 12 4 4 11 5 5 11 15 15 17 16 16 20 14 14 19 6 6 16 17 17 17 22 22 31 17 17 23 20 20 20 23 23 33 7 7 21 5 5 8 6 6 6 35 35 36 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 24 25 11 12 26 12 26 26 4 9 27 9 27 27 14 15 15 9 13 28 13 28 28 3 12 29 12 29 29 11 18 18 11 16 16 17 19 19 20 21 21 19 30 30 16 18 18 22 31 32 31 32 32 23 24 24 23 33 34 33 34 34 21 22 22 8 21 21 35 36 37 36 37 37 110.1666 107.4149 122.5931 118.2001 101.8494 103.9413 112.9523 114.6222 112.3188 110.6092 110.7007 106.9422 106.3583 107.4293 106.5576 118.8001 109.9844 131.3147 118.6996 109.6972 107.5518 104.3961 104.335 114.823 115.8394 112.4757 108.604 101.8918 107.0093 109.4659 117.4817 112.636 123.3695 123.9855 116.7867 122.3789 120.8316 116.5881 117.6644 125.7468 127.6853 121.4741 110.8405 116.8971 120.1476 122.9515 115.5412 122.5391 121.9196 105.2347 110.1065 110.1769 113.0325 113.055 105.3024 110.9155 124.1445 124.9394 106.3208 112.8393 112.8455 109.0022 108.9732 106.7824 127.9049 125.4066 106.6885 115.4042 112.8194 131.776 104.8977 110.8865 110.8539 109.9455 109.9842 110.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 10 10 10 14 14 14 10 10 24 24 15 15 25 25 19 19 19 11 11 11 12 12 12 26 26 26 10 10 12 12 26 26 10 10 10 11 11 11 26 26 26 9 9 15 15 9 9 14 14 1 1 1 9 9 9 28 28 28 4 4 11 11 5 5 11 11 15 15 19 19 15 15 17 17 16 16 16 21 21 21 16 16 20 20 14 14 30 30 17 17 17 31 31 31 32 32 32 17 17 24 24 17 17 23 23 20 20 33 33 34 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 10 10 10 13 13 13 10 10 10 14 14 15 15 24 24 19 19 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 23 4 9 27 2 12 29 3 9 27 11 18 11 16 8 21 16 18 35 36 37 3 4 27 3 4 27 3 4 27 14 15 14 15 14 15 1 13 28 1 13 28 1 13 28 4 18 4 18 5 16 5 16 2 3 29 2 3 29 2 3 29 19 30 19 30 17 19 17 19 20 21 20 21 6 18 6 18 22 31 32 22 31 32 23 24 23 24 6 16 6 16 23 33 34 23 33 34 23 33 34 7 22 7 22 5 8 5 8 7 21 7 21 7 107.1458 -9.5878 -137.487 -95.2319 23.9512 152.264 -108.2079 8.2246 136.5494 -5.3559 175.6982 179.7737 0.3851 -179.7834 -0.0027 179.3461 -0.5962 -179.8323 61.5256 -61.1609 111.1011 -7.7767 -128.6704 -8.2861 -127.1639 111.9425 -128.2189 112.9033 -7.9904 4.7986 -175.6378 116.3264 -64.1099 -116.3228 63.2409 -93.3773 21.5893 149.458 156.3492 -88.6843 39.1845 28.1312 143.0978 -89.0335 0.105 179.0433 -179.5214 -0.583 1.4925 -179.1088 -178.975 0.4237 -150.2166 88.1291 -35.371 93.3156 -28.3387 -151.8388 -33.9274 -155.5817 80.9182 179.207 -1.4736 0.3803 179.6997 -0.4568 179.2654 -179.8213 -0.099 -179.9752 0.1565 0.3279 -179.5404 179.9538 -0.1036 -0.3522 179.5904 180.0104 -57.8814 57.8363 -0.1099 121.9983 -122.2839 179.9722 0.2291 0.0838 -179.6593 179.9112 -0.0274 0.6125 -179.3261 0.0919 -119.3448 119.4967 -120.1024 120.4608 -0.6976 120.3852 0.9484 -120.2101 179.9598 -0.0213 -0.2996 179.7194 -0.3008 179.4336 179.9919 -0.2737 179.9713 -0.047 -58.1183 121.8634 58.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.9862999999998 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593688 0.000000 3.459338 2.840822 0.000000 4.993771 3.522428 2.325595 0.000000 4.558047 4.711246 5.173387 4.655489 0.000000 8.286103 5.640168 6.695038 4.855145 4.754474 0.000000 8.748363 8.326204 9.573749 8.752603 4.538603 6.113299 0.000000 5.629314 6.451122 7.123480 6.842543 2.197895 6.273867 3.276537 0.000000 2.905024 3.543282 2.415694 2.454210 3.014620 5.643284 7.537838 4.975967 0.000000 3.643964 3.529499 1.425871 1.481729 4.455492 5.964420 8.893979 6.508925 1.567665 0.000000 4.215640 3.453987 3.282800 2.315370 2.340761 4.166214 6.568026 4.532479 1.496056 2.380421 0.000000 1.966969 2.893554 2.367428 3.450935 3.359815 6.433613 7.729682 4.987108 1.541952 2.444250 2.522558 0.000000 2.857713 2.000492 1.424872 3.166715 4.586316 6.658850 8.832240 6.335407 2.426389 2.344036 3.204262 1.533672 0.000000 5.186254 3.421784 3.188210 1.366637 3.626704 3.658158 7.462277 5.817895 2.382981 2.309569 1.415447 3.418839 3.511898 0.000000 4.909386 4.099942 4.575120 3.605484 1.332255 3.654429 5.181811 3.447089 2.635320 3.765746 1.395239 3.319327 4.215301 2.418762 0.000000 6.310582 4.665228 5.540455 4.154621 2.425947 2.329086 4.818350 4.084567 3.904732 4.744635 2.454391 4.608313 5.254624 2.793078 1.441289 0.000000 7.170789 5.709631 6.834611 5.566988 2.780118 2.787866 3.519470 3.644438 5.062462 6.073343 3.714427 5.608229 6.391439 4.208539 2.429460 1.417357 0.000000 6.511451 4.071690 4.419861 2.430698 4.202680 2.436693 7.292611 6.270159 3.727779 3.656830 2.484319 4.670136 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5.562126 6.835251 7.616381 5.379818 7.632962 8.283375 5.453295 4.298704 2.977210 2.167098 4.573730 3.209350 1.104213 3.162451 2.225209 3.251909 4.488798 3.727856 7.106051 8.369561 7.234938 9.288827 5.154809 1.755613 0.000000 10.217498 8.814120 10.087084 8.726880 5.559894 4.880615 2.816065 5.191311 8.185065 9.263345 6.885795 8.740381 9.611156 7.334645 5.562744 4.568135 3.210027 6.703954 5.314400 2.222744 3.183690 1.104472 2.170984 4.525497 6.083804 8.315976 10.039915 8.106433 10.526416 7.424550 2.985972 2.408470 0.000000 10.084621 8.087697 9.830768 8.726261 5.559116 4.878295 2.815328 5.185699 8.189712 9.241745 6.886345 8.487385 9.193246 7.331631 5.564380 4.569157 3.211153 6.700627 5.312647 2.222816 3.183992 1.104466 2.170603 4.523406 6.075320 8.514564 10.146747 7.745423 10.018558 7.417539 2.408157 2.984948 1.773172 0.000000 10.389385 7.399003 8.307622 6.294668 6.926629 2.050602 7.850856 8.413100 7.548645 7.599681 6.106301 8.455727 8.491109 5.315308 5.746244 4.450958 4.752365 3.919994 3.325891 4.162569 6.133454 5.570005 6.620655 7.193217 1.099070 8.126590 8.291201 8.396141 9.476453 3.647196 3.647400 3.658932 5.895688 5.887036 0.000000 9.428911 6.925863 7.207464 4.965052 6.458489 2.132667 8.297753 8.264433 6.493059 6.345755 5.178986 7.606287 7.636627 4.179980 5.152384 4.128261 4.876759 2.834317 2.781205 4.784438 6.248848 6.296297 7.050168 7.039611 1.105740 6.998835 6.885271 7.754857 8.663480 2.346632 4.564360 4.215839 6.621778 6.850574 1.805478 0.000000 9.273723 5.949503 6.838794 4.972303 6.443583 2.132124 8.276226 8.241576 6.494757 6.316066 5.175120 7.300883 7.089078 4.178464 5.144000 4.119472 4.862605 2.836808 2.778074 4.770007 6.230994 6.278447 7.030290 7.020381 1.105560 7.233030 7.047559 7.358017 8.022011 2.350186 4.188416 4.565990 6.842816 6.593744 1.805756 1.813123 0.000000 0.2152381 0.1066578 0.0854152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 269 269 269 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75997 LenC2= 13058 LenP2D= 41532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 1.77D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1131.36709479555 -1130.65354540000 0.713549395553 -1131.27576808741 -0.622222687416 -1131.59732587002 -0.321557782603 -1131.70112873183 -0.103802861811 -1131.71048684627 -0.009358114443 -1131.71619287716 -0.005706030888 -1131.71728118110 -0.001088303943 -1131.71753380666 -0.000252625558 -1131.71758457998 -0.000050773323 -1131.71759344653 -0.000008866554 -1131.71759515967 -0.000001713137 -1131.71759534915 -0.000000189484 -1131.71759537458 -0.000000025428 -1131.71759537704 -0.000000002459 -1131.71759537722 -0.000000000182 -1131.71759537734 -0.000000000116 -1131.71759537734 -0.000000000004 -1131.71759538 18 1.110247280898e+03 -6.959298957178e+03 2.554713865512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250464 IEndB= 250464 NGot= 402653184 MDV= 402495813 LenX= 402495813 LenY= 402419196 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.26421825e-02 -3.53364329e+00 5.42013058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011659224 0.017093383 0.005147155 -0.008638626 -0.007711097 -0.018067439 0.020250012 0.003356130 -0.001269383 0.006983002 -0.014326356 0.010037210 0.004594028 0.013601760 0.000924771 -0.009052378 -0.009758506 -0.001753159 -0.037495058 0.077547194 -0.004578350 -0.017401684 0.082508177 -0.001944606 0.001911475 0.003012682 0.014378423 0.001134046 -0.006856174 0.003657520 -0.003860228 -0.018089840 -0.000681781 -0.017745914 0.002022064 -0.011340548 0.016158787 0.006630512 -0.000544343 -0.013599908 0.014832789 0.002736840 0.005906004 -0.030087588 0.001191990 0.012940488 0.005890230 0.001872213 0.003064851 -0.010920224 0.000383906 0.002827339 -0.004089371 -0.000464277 -0.000193998 0.010234504 0.000603534 -0.011230262 -0.008177971 -0.002349852 -0.011738650 0.003258798 -0.001784648 -0.006704488 -0.007155713 -0.001306690 0.028550996 -0.064639053 0.003352804 0.018970257 -0.049329832 0.002631431 -0.011590302 0.002548595 -0.002100203 0.003326413 -0.001674420 -0.007464255 -0.002069965 0.005712787 0.001570967 0.010852719 -0.003613616 0.004926634 -0.011116988 0.001750363 0.000093913 0.000415372 -0.004392700 0.000044308 0.000932067 0.002448977 0.003292939 0.001980892 0.002423410 -0.002537703 0.000427750 0.001939293 0.000856343 0.000695578 0.001985479 -0.000520067 0.001812712 -0.007947513 0.000017625 0.002851075 -0.005276057 0.004599553 0.004193364 -0.004751095 -0.003612775 0.082508177 0.016124041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.74410691946 -1131.74412304986 -0.000016130400 -1131.74412262853 0.000000421324 -1131.74412323668 -0.000000608151 -1131.74412325931 -0.000000022629 -1131.74412328544 -0.000000026128 -1131.74412328651 -0.000000001070 -1131.74412328660 -0.000000000089 -1131.74412328660 0.000000000001 -1131.74412329 9 1.108953563192e+03 -6.896092555061e+03 2.523790450314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250464 IEndB= 250464 NGot= 402653184 MDV= 402495813 LenX= 402495813 LenY= 402419196 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837610 -18.837462 -18.834353 -18.833871 -18.774590 -18.753022 -10.049873 -10.045074 -10.038401 -10.018363 -10.014844 -10.008695 -10.001419 -9.993352 -9.985061 -9.974470 -9.973209 -9.959311 -9.949883 -9.944172 -9.941010 -9.928769 -9.916040 -1.044307 -1.023717 -1.014742 -0.999798 -0.966729 -0.949508 -0.828729 -0.812947 -0.797036 -0.762298 -0.747485 -0.733830 -0.713676 -0.706459 -0.689432 -0.674379 -0.648710 -0.617377 -0.597379 -0.593336 -0.574323 -0.564822 -0.540599 -0.528927 -0.518360 -0.498429 -0.484590 -0.478899 -0.467881 -0.455261 -0.450602 -0.443624 -0.437939 -0.425964 -0.423496 -0.415525 -0.411915 -0.402711 -0.401715 -0.391584 -0.387743 -0.383439 -0.368537 -0.364872 -0.354476 -0.349931 -0.348655 -0.345448 -0.342743 -0.342317 -0.329873 -0.325769 -0.322542 -0.320172 -0.286746 -0.284921 -0.268568 -0.265089 -0.263857 -0.257247 -0.255825 -0.247845 -0.233693 -0.221312 -0.200673 -0.121737 -0.107654 -0.077209 -0.065347 -0.052307 -0.039994 0.000340 0.013987 0.020041 0.024824 0.026883 0.036464 0.041741 0.046715 0.050021 0.054955 0.064785 0.065920 0.069059 0.071576 0.075024 0.087386 0.091740 0.100524 0.105469 0.115228 0.122791 0.124321 0.133901 0.135443 0.136821 0.146388 0.149454 0.167771 0.168851 0.178390 0.181172 0.187498 0.197178 0.199207 0.201539 0.204878 0.208165 0.218589 0.221041 0.235387 0.243466 0.246639 0.251181 0.255300 0.259941 0.262379 0.269059 0.271814 0.277096 0.284570 0.292950 0.298036 0.299592 0.308903 0.313949 0.321222 0.322746 0.328667 0.331193 0.339127 0.341997 0.345014 0.348936 0.360528 0.361874 0.369475 0.374820 0.378762 0.383389 0.391479 0.394450 0.396230 0.402503 0.411970 0.416195 0.421368 0.426617 0.433654 0.445156 0.453573 0.463096 0.466805 0.474870 0.480413 0.489240 0.496350 0.501483 0.504135 0.512647 0.526602 0.544917 0.551587 0.562805 0.566290 0.576102 0.585059 0.586524 0.601832 0.603441 0.622717 0.647500 0.663466 0.726733 0.728245 0.748922 0.753627 0.762040 0.764880 0.789026 0.792921 0.801707 0.818963 0.841062 0.848712 0.858391 0.871494 0.875221 0.892908 0.901797 0.914979 0.929276 0.935520 0.962488 0.971015 0.980743 0.993645 1.003057 1.008234 1.026724 1.035012 1.038180 1.047003 1.065845 1.068661 1.076611 1.094658 1.112953 1.128937 1.146523 1.155241 1.172175 1.176049 1.193617 1.211963 1.233529 1.257295 1.283633 1.313290 1.362209 1.425385 1.492748 1.649642 1.667934 1.708355 1.719749 1.784475 1.834798 6.067354 7.342097 22.259562 22.400828 22.454844 22.479871 22.487013 22.507587 22.531687 22.551786 22.568777 22.581066 22.602305 22.632216 22.665930 22.682686 22.708316 22.756988 22.802898 41.465317 41.490633 41.531667 41.538787 41.549479 41.554918 29.115974 29.115336 29.115715 29.114863 29.116184 29.116774 15.959853 15.955633 15.960181 15.955689 15.953484 15.953163 15.958270 15.955502 15.958033 15.955571 15.953457 15.951819 15.950446 15.952516 15.950991 15.955990 15.955488 2.334488 2.504694 2.542727 2.580206 2.732363 2.656376 1.675982 1.501844 1.396444 1.337260 0.909199 1.535867 1.730294 1.578753 1.305985 1.664575 1.706566 1.718081 1.642305 1.667699 1.642951 1.612242 1.524617 1.640300 1.297593 1.658893 1.513495 1.545904 1.832190 1.145248 1.591789 1.054655 1.403518 1.272312 1.263890 1.543074 1.709753 1.419604 1.552775 1.986978 1.480459 1.302012 1.851337 1.370922 1.522216 1.948151 1.576977 1.642989 2.138482 1.605610 2.168993 2.149372 1.557651 2.155000 1.827725 1.701305 1.613881 0.890336 0.975201 0.877940 0.895415 2.465922 1.727887 1.784778 2.381798 1.850715 1.429118 1.954398 1.738639 1.731410 1.809890 2.002766 1.908771 1.806195 0.928059 0.822371 1.431197 1.066810 2.197163 0.825893 0.709158 0.702120 1.321258 1.869595 1.371097 1.075290 1.583770 1.897811 1.648718 1.338346 1.417464 1.706941 1.351096 2.045713 1.405410 1.432847 1.514255 1.750251 2.198442 1.758017 1.755360 1.583643 2.311803 1.580282 1.641189 1.705046 1.378307 1.762348 1.716045 1.185986 1.541597 1.510105 1.622929 1.895585 1.624902 1.656148 1.487934 1.683697 1.377799 1.612199 1.663308 1.550944 1.913305 1.767222 2.100025 1.665880 2.101482 1.913992 1.482269 1.903777 2.031225 1.611357 1.712804 2.415662 1.848394 1.457781 2.096684 1.949143 1.681340 1.708068 1.940962 2.101924 1.602764 1.795158 1.467269 1.781238 2.610005 1.765501 1.461097 1.797904 1.552926 1.731880 1.323179 2.792933 1.709891 1.560256 1.829452 1.651055 2.067375 1.928973 2.463799 2.480489 2.491559 1.999093 1.924735 1.894771 2.677780 3.039451 1.875823 2.082622 2.057275 2.447410 2.805581 2.389313 2.420025 2.610197 2.538738 2.644234 2.528908 2.526366 2.471093 2.575973 2.858743 2.690371 2.640663 2.606369 2.681490 2.746957 2.849351 2.673220 2.780338 2.847560 2.860419 2.815154 2.930932 2.714699 2.805947 2.920123 2.731628 2.741123 3.059748 2.818950 2.826518 2.897317 2.581461 2.971367 2.968743 2.886448 2.945590 2.990040 2.949777 2.748942 2.907052 3.018694 2.906205 3.184134 3.085207 3.146317 3.284814 3.022715 3.207552 2.999135 5.267104 5.135176 5.185323 5.287702 5.435773 5.383986 3.044921 3.348638 57.403927 57.398454 57.409289 57.395477 57.395975 57.406501 57.413302 57.391449 57.408243 57.402944 57.404698 57.390755 57.382935 57.394105 57.399750 57.398644 57.390894 105.845359 105.845471 105.843979 105.840081 105.842188 105.841638 1.108953563192D+03 PT7085.600S 2017-10-26T05:51:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br O O O O O O C C C C C C C C C C C C C C C C C H H H H 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21626 0.76651 1.21259 1.12246 1.31038 0.41349 0.34471 0.50407 0.02185 0.01853 0.02453 1.21692 0.76237 1.22473 1.28217 1.14129 0.43450 0.50746 0.37981 0.02496 0.02645 0.01950 1.13245 0.85922 0.96023 0.88363 1.18288 1.20092 1.01979 0.34852 0.35597 0.18572 1.13243 0.85919 0.95631 0.90787 0.99729 1.12427 1.28516 0.19838 0.30301 0.44900 1.13241 0.85922 0.95189 0.91332 1.14788 1.04220 1.22222 0.34483 0.20523 0.45679 1.13231 0.85936 0.94344 0.90708 1.15549 0.98590 1.29234 0.35701 0.16065 0.47145 1.13255 0.85912 0.98100 0.85644 1.27862 1.11402 0.97054 0.38220 0.24693 0.34340 1.13256 0.85907 0.98520 0.84994 1.28191 1.05966 1.02478 0.40244 0.18359 0.35437 1.17429 0.81394 0.72490 0.61089 0.85108 0.87893 0.91329 0.02140 0.06811 0.20563 1.17463 0.81386 0.76567 0.57241 0.86078 0.76353 0.83530 0.11476 0.06130 0.11382 1.17418 0.81385 0.73908 0.40636 0.89633 0.89318 0.87105 -0.00788 -0.10244 0.24200 1.17459 0.81391 0.73199 0.77414 0.86068 0.80403 0.86072 0.25352 0.11234 0.12438 1.17470 0.81393 0.75294 0.72417 0.87293 0.77820 0.80609 0.22267 0.11302 0.08314 1.17445 0.81370 0.77509 0.36464 0.78757 0.95668 0.79340 -0.02794 -0.09635 0.16564 1.17440 0.81361 0.76714 0.39241 0.95434 0.78170 0.80610 0.03275 0.01902 0.16772 1.17417 0.81382 0.73699 0.48209 0.90573 0.89102 0.86593 -0.14071 -0.10668 0.23683 1.17450 0.81359 0.76277 0.45075 0.91684 0.93410 0.69163 -0.12630 -0.07898 0.18608 1.17418 0.81407 0.73559 0.56782 0.88689 0.94373 0.84992 0.13046 0.16332 0.28058 1.17446 0.81373 0.77185 0.38043 0.85019 0.87137 0.79900 0.04383 -0.08867 0.19175 1.17423 0.81415 0.72424 0.64077 0.83917 0.91333 0.93575 0.07228 0.12673 0.24389 1.17426 0.81382 0.74308 0.49640 0.89807 0.90483 0.83807 0.07292 -0.11210 0.25461 1.17424 0.81416 0.72281 0.65345 0.90424 0.84849 0.93475 0.15000 0.07483 0.24954 1.17464 0.81374 0.78893 0.36327 0.88897 0.88288 0.68875 0.16314 0.07071 0.16679 1.17463 0.81369 0.79809 0.25778 0.79690 0.88475 0.76038 0.20690 0.06249 0.16068 1.17435 0.81428 0.74973 0.69504 0.98261 0.67634 0.97443 0.22055 0.05662 0.18599 0.50699 0.15034 0.51450 0.21364 0.50361 0.11917 0.50771 0.14616 0.50847 0.21749 0.50749 0.23031 0.50767 0.23170 0.50689 0.23731 0.50682 0.23675 0.51186 0.23557 0.51084 0.25505 0.51052 0.25179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.044606 -0.020168 -0.129338 -0.212917 -0.275984 -0.265028 -0.164818 -0.133519 -0.262471 -0.076070 0.074292 -0.510301 -0.341781 0.293128 0.090814 0.140807 0.275029 -0.546559 0.192046 -0.484549 -0.083943 -0.526527 -0.001821 0.083705 -0.529958 0.342668 0.271858 0.377221 0.346123 0.274041 0.262200 0.260622 0.255798 0.256426 0.252571 0.234108 0.237691 0.00000 6.62686084e-02 -3.73355577e+00 7.73834111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1684 -9.4898 1.9669 9.6929 -169.1254 -171.4892 -160.1491 32.8151 5.5048 -1.8159 -2.2042 -4.5680 6.7722 32.8151 5.5048 -1.8159 -161.4867 -288.7929 54.7828 -24.8088 -101.1795 35.5184 -59.5257 -21.2988 15.4559 -14.6084 -8867.2815 -3795.5613 -1082.2159 290.4329 117.5801 168.1567 17.7666 164.1056 29.8781 -2411.5165 -1550.8047 -823.5250 3.6667 8.6556 -69.3877 0 -1131.7441233 9.538E-9 7.184E-5 -1.6387549,-3.3961739,5.0349288,24.3971912,4.0926752,-1.3500873 C01 [X(C17H12Br2O6)] 0.0662686 -3.7335558 0.7738341 @ -0.000030282 -0.000027167 -0.000004522 0.000032067 0.000038630 -0.000012241 0.000102864 -0.000029053 -0.000069610 0.000181247 -0.000020294 0.000014538 0.000122883 0.000098803 0.000052869 -0.000058365 -0.000057642 -0.000009422 -0.000142100 0.000291958 -0.000018828 0.000014306 0.000052781 0.000084249 0.000011839 -0.000045733 -0.000008136 -0.000160762 -0.000037869 0.000059685 0.000040155 0.000032526 0.000015537 -0.000064794 -0.000012536 0.000001071 -0.000001389 0.000012724 0.000024668 -0.000179918 0.000065496 -0.000009162 -0.000126219 -0.000052697 0.000012964 0.000053064 0.000001252 0.000001905 0.000038011 0.000005974 0.000019767 -0.000009887 -0.000034611 -0.000011447 0.000096056 0.000033603 0.000007012 -0.000090928 -0.000007514 -0.000027750 -0.000045416 0.000039599 0.000046638 -0.000012552 0.000002650 -0.000006723 0.000187160 -0.000355382 0.000070262 -0.000096617 -0.000131505 -0.000186859 0.000055552 0.000053848 -0.000002229 0.000011133 -0.000001057 0.000021102 0.000008594 0.000017872 -0.000016091 -0.000005072 0.000039938 -0.000011319 0.000006647 -0.000000129 -0.000023190 -0.000015103 -0.000021084 -0.000008080 0.000009430 0.000008300 -0.000002134 0.000014131 0.000009738 0.000003897 0.000014703 0.000003467 0.000008341 0.000011709 0.000003991 0.000005759 -0.000003015 0.000015356 -0.000009349 0.000016886 0.000000660 -0.000010612 0.000013982 0.000005105 -0.000002559 459.9862999999998 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000188031 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H12Br2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 459.9862999999998 0 1 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27168.inp" -scrdir="/scratch/" chk=000188031-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 79 79 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000105 0.123832 0.028381 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.448350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.6043848987 276 638 276 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.9862999999998 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735448 0.000000 3.478871 2.951039 0.000000 5.046674 3.859604 2.433257 0.000000 4.658410 4.630393 5.164404 4.704804 0.000000 8.500148 5.902964 6.802837 4.923459 4.876318 0.000000 8.870487 8.212066 9.587463 8.853837 4.563495 6.307524 0.000000 5.863588 6.372661 7.228591 7.016256 2.317386 6.443477 3.138826 0.000000 2.955512 3.636395 2.442112 2.464879 3.026633 5.716336 7.577533 5.132135 0.000000 3.638085 3.689438 1.469380 1.488438 4.473100 6.030468 8.947881 6.663186 1.568853 0.000000 4.327573 3.565944 3.317441 2.335075 2.372316 4.220734 6.626234 4.687958 1.515648 2.394788 0.000000 2.047745 2.964186 2.381802 3.544510 3.330100 6.596003 7.727111 5.067695 1.549933 2.456681 2.580108 0.000000 2.905290 2.093839 1.427817 3.320278 4.534307 6.834623 8.801720 6.369198 2.435678 2.375777 3.251585 1.533931 0.000000 5.285728 3.704047 3.274549 1.402467 3.656900 3.702967 7.538633 5.960740 2.392010 2.330640 1.403681 3.514208 3.646199 0.000000 5.052046 4.128377 4.594469 3.633578 1.385764 3.712511 5.241186 3.595287 2.656615 3.782845 1.399723 3.364106 4.236585 2.411758 0.000000 6.468390 4.761432 5.589934 4.209301 2.476294 2.401276 4.900386 4.191660 3.935803 4.780969 2.469762 4.685089 5.325520 2.811939 1.440194 0.000000 7.342862 5.744916 6.884544 5.642889 2.829322 2.888846 3.592774 3.698688 5.106215 6.125097 3.748451 5.676794 6.446544 4.249315 2.450466 1.440143 0.000000 6.638120 4.387209 4.514198 2.471433 4.246134 2.459496 7.393330 6.403665 3.745866 3.685724 2.479629 4.784738 4.840118 1.404860 2.861864 2.498357 3.847850 0.000000 7.122440 4.850117 5.518242 3.719016 3.761375 1.392838 6.160158 5.631050 4.323553 4.702192 2.829856 5.238926 5.544424 2.400391 2.469267 1.445625 2.568338 1.411933 0.000000 8.854142 6.862155 8.186733 6.763555 4.340186 2.810617 3.689780 4.858566 6.544912 7.437352 5.118526 7.139871 7.795457 5.365410 3.912232 2.659309 1.522313 4.625803 3.215472 0.000000 7.082072 6.125806 7.288071 6.396498 2.461147 4.287979 2.468972 2.452570 5.314830 6.583625 4.216230 5.662948 6.655330 5.070632 2.817290 2.477829 1.400060 4.974188 3.833871 2.407098 0.000000 9.470767 7.823007 9.275555 8.056861 4.843886 4.356874 2.491143 4.596488 7.480803 8.559943 6.175887 7.919964 8.724527 6.656199 4.835077 3.850036 2.439146 6.071946 4.678895 1.547287 2.433994 0.000000 8.438560 7.396231 8.753006 7.832876 3.890155 5.051903 1.255663 3.141362 6.800808 8.070399 5.695881 7.089148 8.070167 6.478481 4.296233 3.750790 2.381149 6.219603 4.945792 2.473774 1.490044 1.543703 0.000000 5.861675 5.708021 6.620267 6.110317 1.502672 5.212670 3.099250 1.233603 4.526922 5.970471 3.783431 4.692733 5.880693 4.944581 2.534120 2.966883 2.519705 5.249545 4.410389 3.805771 1.451641 3.842582 2.608648 0.000000 9.397437 6.502319 7.237370 5.197760 6.192383 1.471532 7.733787 7.885539 6.534209 6.516926 5.130274 7.475483 7.480311 4.252767 4.926965 3.757444 4.360176 2.849680 2.458148 4.133987 5.759405 5.650372 6.479628 6.652285 0.000000 2.859950 4.697482 3.264050 3.184066 3.145832 6.264932 7.616521 5.027037 1.100959 2.240655 2.185563 2.194468 3.330112 3.129517 3.057062 4.378117 5.425246 4.417572 4.895224 6.886376 5.480169 7.715685 6.930903 4.566536 7.137945 0.000000 3.859321 4.710899 2.066493 2.085530 5.262824 6.805720 9.756185 7.389125 2.307134 1.096980 3.272228 3.220597 3.184272 3.141864 4.638449 5.636652 6.977249 4.425482 5.509320 8.281868 7.416624 9.405419 8.901218 6.757527 7.201920 2.530949 0.000000 2.551282 2.973610 3.344952 4.272381 2.753617 6.467143 6.872859 4.216205 2.242380 3.408351 2.782072 1.095556 2.240109 3.910851 3.097149 4.389054 5.158573 5.007187 5.176031 6.617958 4.963934 7.244060 6.318450 3.930240 7.493433 2.786319 4.245348 0.000000 2.953084 2.554928 2.068640 4.300087 5.399511 7.855998 9.547198 7.026172 3.411873 3.282533 4.328084 2.258686 1.094857 4.726992 5.246264 6.346180 7.401334 5.893964 6.593418 8.745099 7.519990 9.608331 8.893111 6.669597 8.478007 4.174688 3.903489 2.819035 0.000000 7.413237 4.912016 4.896681 2.733579 5.334719 2.766391 8.349466 7.489334 4.553324 4.156290 3.454034 5.592855 5.424267 2.168231 3.951413 3.501060 4.764635 1.090381 2.203926 5.329613 5.973111 6.839166 7.145242 6.326120 2.553837 5.237085 4.769976 5.916998 6.427050 0.000000 9.181239 6.602854 8.197455 6.811860 4.877873 2.559507 4.415732 5.553751 6.837861 7.587838 5.377825 7.341720 7.796766 5.447229 4.297894 2.976356 2.166212 4.567599 3.205234 1.104225 3.159937 2.224942 3.249740 4.483525 3.715367 7.332229 8.493693 6.828897 8.712164 5.144107 0.000000 9.328821 7.469004 8.502643 6.814651 4.882005 2.563438 4.418032 5.562126 6.835252 7.616381 5.379818 7.632963 8.283375 5.453294 4.298704 2.977210 2.167098 4.573730 3.209350 1.104213 3.162451 2.225210 3.251909 4.488799 3.727857 7.106051 8.369562 7.234938 9.288827 5.154809 1.755614 0.000000 10.217499 8.814121 10.087084 8.726881 5.559894 4.880615 2.816065 5.191312 8.185065 9.263346 6.885795 8.740381 9.611156 7.334644 5.562745 4.568135 3.210027 6.703955 5.314401 2.222745 3.183691 1.104473 2.170984 4.525498 6.083805 8.315976 10.039915 8.106433 10.526416 7.424550 2.985972 2.408470 0.000000 10.084621 8.087698 9.830769 8.726261 5.559117 4.878296 2.815328 5.185699 8.189713 9.241746 6.886346 8.487385 9.193246 7.331631 5.564380 4.569158 3.211154 6.700628 5.312648 2.222817 3.183993 1.104466 2.170604 4.523406 6.075321 8.514565 10.146747 7.745423 10.018558 7.417540 2.408158 2.984949 1.773172 0.000000 10.389386 7.399004 8.307623 6.294668 6.926629 2.050602 7.850856 8.413101 7.548646 7.599682 6.106301 8.455727 8.491109 5.315308 5.746244 4.450958 4.752365 3.919995 3.325891 4.162568 6.133454 5.570004 6.620655 7.193218 1.099071 8.126590 8.291201 8.396140 9.476453 3.647197 3.647400 3.658932 5.895688 5.887036 0.000000 9.428911 6.925863 7.207465 4.965052 6.458488 2.132667 8.297752 8.264433 6.493059 6.345756 5.178985 7.606287 7.636628 4.179980 5.152384 4.128261 4.876758 2.834317 2.781204 4.784437 6.248847 6.296297 7.050168 7.039611 1.105740 6.998835 6.885271 7.754857 8.663480 2.346633 4.564360 4.215839 6.621778 6.850575 1.805478 0.000000 9.273723 5.949503 6.838794 4.972303 6.443583 2.132124 8.276225 8.241576 6.494758 6.316066 5.175119 7.300883 7.089078 4.178463 5.144000 4.119472 4.862605 2.836808 2.778074 4.770006 6.230994 6.278446 7.030290 7.020381 1.105559 7.233030 7.047559 7.358016 8.022010 2.350186 4.188416 4.565990 6.842816 6.593744 1.805757 1.813123 0.000000 C17H12Br2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.9862999999998 AuxInfo=1/0/N:25,20,22,18,17,23,19,14,21,16,11,9,12,15,13,24,10,1,2,7,8,6,4,5,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,20.1,21.1/rA:37BrBrOOOOO1O1CCC3CCC3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;;s3s4s9;s9;s1s9;s2s3s12;s4s11;s5s11;s15;s16;s14;s6s16s18;s17;s17;s20;s7s21s22;s5s8s21;s6;s9;s10;s12;s13;s18;s20;s20;s22;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2152381 0.1066578 0.0854152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75997 LenC2= 13058 LenP2D= 41532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 276 RedAO= T EigKep= 1.77D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1131.39213311649 -1131.33443768963 0.057695426862 -1131.04978095990 0.284656729735 -1131.40808573895 -0.358304779057 -1131.65188989688 -0.243804157925 -1131.61732006670 0.034569830179 -1131.69998366220 -0.082663595496 -1131.74142107251 -0.041437410313 -1131.74357601046 -0.002154937947 -1131.74400017110 -0.000424160644 -1131.74406563169 -0.000065460591 -1131.74408034320 -0.000014711508 -1131.74408304132 -0.000002698125 -1131.74408340052 -0.000000359198 -1131.74408347478 -0.000000074258 -1131.74408349101 -0.000000016231 -1131.74408349477 -0.000000003763 -1131.74408349491 -0.000000000135 -1131.74408349492 -0.000000000010 -1131.74408349492 -0.000000000007 -1131.74408349 20 1.108953618715e+03 -6.896091994904e+03 2.523789907795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250912 IEndB= 250912 NGot= 402653184 MDV= 402495365 LenX= 402495365 LenY= 402418748 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652534 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.40D+02 2.14D+01. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.55D+02 2.16D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.20D+00 1.12D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.21D-03 3.59D-03. 99 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.73D-07 4.70D-05. 25 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 8.18D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.34D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 573 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.822 -0.242 288.435 -38.769 -7.524 155.671 550.581 23.853 673.917 -113.910 -38.198 281.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7405.800S 2017-10-26T06:22:11.000+02:00 -18.83760 -18.83746 -18.83436 -18.83388 -18.77459 -18.75303 -10.04987 -10.04507 -10.03840 -10.01837 -10.01485 -10.00870 -10.00143 -9.99336 -9.98507 -9.97447 -9.97321 -9.95931 -9.94989 -9.94418 -9.94101 -9.92876 -9.91604 -1.04431 -1.02372 -1.01474 -0.99980 -0.96673 -0.94951 -0.82873 -0.81295 -0.79704 -0.76230 -0.74749 -0.73383 -0.71368 -0.70646 -0.68944 -0.67438 -0.64871 -0.61738 -0.59738 -0.59334 -0.57433 -0.56482 -0.54060 -0.52893 -0.51836 -0.49843 -0.48460 -0.47890 -0.46788 -0.45526 -0.45060 -0.44362 -0.43795 -0.42597 -0.42350 -0.41553 -0.41192 -0.40272 -0.40172 -0.39159 -0.38775 -0.38344 -0.36854 -0.36487 -0.35448 -0.34993 -0.34866 -0.34545 -0.34274 -0.34232 -0.32988 -0.32577 -0.32254 -0.32017 -0.28675 -0.28493 -0.26858 -0.26510 -0.26389 -0.25722 -0.25583 -0.24784 -0.23369 -0.22132 -0.20068 -0.12174 -0.10767 -0.07721 -0.06535 -0.05231 -0.03999 0.00036 0.01400 0.02006 0.02487 0.02691 0.03646 0.04175 0.04672 0.05001 0.05510 0.06479 0.06590 0.06905 0.07158 0.07503 0.08739 0.09174 0.10053 0.10547 0.11524 0.12280 0.12435 0.13389 0.13545 0.13684 0.14639 0.14947 0.16777 0.16882 0.17840 0.18117 0.18752 0.19717 0.19920 0.20152 0.20488 0.20816 0.21858 0.22110 0.23536 0.24348 0.24664 0.25119 0.25529 0.25991 0.26238 0.26908 0.27180 0.27710 0.28457 0.29308 0.29803 0.29958 0.30890 0.31404 0.32121 0.32276 0.32864 0.33125 0.33911 0.34202 0.34503 0.34893 0.36053 0.36188 0.36947 0.37480 0.37876 0.38336 0.39146 0.39446 0.39621 0.40246 0.41197 0.41622 0.42138 0.42660 0.43366 0.44514 0.45354 0.46304 0.46682 0.47487 0.48041 0.48925 0.49637 0.50147 0.50414 0.51266 0.52659 0.54491 0.55159 0.56278 0.56626 0.57609 0.58504 0.58651 0.60179 0.60342 0.62270 0.64745 0.66349 0.72671 0.72821 0.74892 0.75363 0.76204 0.76488 0.78905 0.79290 0.80170 0.81895 0.84104 0.84872 0.85838 0.87149 0.87521 0.89288 0.90177 0.91498 0.92928 0.93552 0.96247 0.97103 0.98072 0.99365 1.00306 1.00822 1.02674 1.03500 1.03814 1.04699 1.06580 1.06867 1.07664 1.09468 1.11297 1.12892 1.14650 1.15523 1.17217 1.17602 1.19364 1.21197 1.23354 1.25734 1.28363 1.31333 1.36222 1.42537 1.49277 1.64962 1.66793 1.70834 1.71975 1.78446 1.83483 6.06734 7.34206 22.25956 22.40082 22.45484 22.47987 22.48701 22.50758 22.53168 22.55178 22.56877 22.58107 22.60230 22.63222 22.66593 22.68268 22.70831 22.75698 22.80289 41.46531 41.49063 41.53167 41.53879 41.54948 41.55492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Br O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.044700 -0.020382 -0.129408 -0.212995 -0.275964 -0.265111 -0.164811 -0.133479 -0.262307 -0.075787 0.073779 -0.510741 -0.341450 0.293426 0.090809 0.140312 0.275138 -0.546084 0.192289 -0.484403 -0.083913 -0.526499 -0.001822 0.083645 -0.529978 0.342617 0.271784 0.377270 0.346107 0.273989 0.262119 0.260549 0.255793 0.256410 0.252581 0.234122 0.237696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br O O O O O O C C C C C C C C C C C C C C C C C 0.044700 -0.020382 -0.129408 -0.212995 -0.275964 -0.265111 -0.164811 -0.133479 0.080310 0.195996 0.073779 -0.133471 0.004656 0.293426 0.090809 0.140312 0.275138 -0.272095 0.192289 0.038266 -0.083913 -0.014296 -0.001822 0.083645 0.194421 0.00000 -6.80371281e-01 3.59364860e+00 -1.07910922e+00 3.14822151e+02 -2.42420808e-01 2.88434742e+02 -3.87693869e+01 -7.52365377e+00 1.55671276e+02 -7.8476 -4.0624 0.0007 0.0007 0.0010 4.6921 18.3096 30.6310 40.1759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1250 30.6048 40.1546 48.3265 65.1702 78.9955 94.7660 113.9982 122.8714 135.9118 149.3138 175.5190 182.0632 189.5436 206.7030 224.3974 238.8179 249.9712 270.8901 292.5226 311.2062 327.4860 355.7510 400.6685 419.3466 448.2286 490.1562 515.9525 526.4618 532.9888 549.3386 556.6835 594.4372 604.5887 610.2899 654.1296 664.2328 673.1030 690.9014 717.4622 723.7545 753.3666 766.9596 780.7414 807.1892 824.1804 830.1961 839.5279 862.7462 874.7985 891.6642 915.3624 928.5142 970.2737 990.4751 1000.4829 1011.0463 1034.2910 1039.0790 1066.0165 1097.9087 1111.6935 1128.9978 1141.3042 1158.3444 1160.4452 1181.4286 1186.0387 1199.9311 1203.4866 1244.6843 1249.5220 1254.2898 1266.4298 1272.7175 1284.2797 1287.0995 1307.1926 1313.8774 1349.4103 1390.9484 1426.3390 1438.2112 1443.2132 1463.9760 1469.0091 1474.0243 1480.5243 1546.4470 1603.4503 1621.8925 1632.7983 1739.7969 2977.6993 3014.2713 3025.1980 3059.5688 3067.5484 3074.5653 3081.4558 3138.4722 3139.5337 3158.9679 3167.7737 3202.0745 16.2490 8.6174 6.8248 11.4347 6.4741 9.5081 3.2828 12.0577 5.6702 2.6188 6.4290 5.6840 8.2803 2.5254 5.6669 6.5698 5.9582 1.9373 8.6433 6.4444 5.3747 5.5581 7.9737 7.3467 7.6867 9.6033 7.7058 8.1871 4.6886 6.0342 2.6398 7.8551 7.3753 7.5564 3.9403 7.6590 8.0307 8.1092 6.1174 4.2823 6.9186 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